GENERAL INFO

Title: 000039951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1356.17693367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7258 -0.7955 -0.0358 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4735 -125.5328 -127.0462 -2.1684 1.1951 1.4259

JOB |

Energies

Energy Value Units
SCF Done: -1356.17693503 Eh
Zero-point correction 0.241602 Eh
Thermal correction to Energy 0.259708 Eh
Thermal correction to Enthalpy 0.260652 Eh
Thermal correction to Gibbs Free Energy 0.192874 Eh
Sum of electronic and zero-point Energies -1355.935333 Eh
Sum of electronic and thermal Energies -1355.917227 Eh
Sum of electronic and thermal Enthalpies -1355.916283 Eh
Sum of electronic and thermal Free Energies -1355.984061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7352 0.7637 -0.0010 2.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8830 -125.4208 -126.9420 2.7996 -1.2948 1.4057

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